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Comparing approaches for drug-like molecules solubility calculations

Solubility has been recognized as one of the most important properties for designing separation and purification processes of complex molecules, such as active pharmaceutical ingredients. Experimental solubility data are usually needed for performing such design operations. However, frequently data are unavailable due to reduced amounts of sample, time limitations, or inherent complexities with experimental mea...

CPA EoS modeling of multifunctional associating fluids

Solubility of phenolic compounds in water, organic and supercritical solvents

Phenolic compounds represent a class of important chemicals with both biological and industrial importance. Their production, either by chemical synthesis or extraction from different biological media requires the adequate knowledge of phase equilibria. Particularly, the solubility in aqueous systems organic and supercritical solvents are fundamental for a better design of separation and purification processes.

Phase equilibria of phenolic compounds in aqueous, organic and supercritical so...

Phenolic compounds are relevant chemicals in industrial and biological processes. Their production, either by synthesis or extraction from biological media, requires the knowledge of phase equilibrium data that is lacking considerably in the open literature. For this reason, we have been performing at our laboratory a series of experimental measurements of solubility in water (1,2] and organic solvents, focused...

Measurements and modeling of the solubility of naturally-occurring phenolics

Phenolic compounds are well known for their biological activity and, due to their reactivity, are important starting materials for the synthesis of complex molecules. These compounds can be obtained either by chemical synthesis or by extraction from different biological media. Thus, solubility in aqueous systems, organic and supercritical solvents are fundamental for a better design of reaction, separation and ...

Temperature and solvent effects in the solubility of some drugs: experimental a...

New drugs are always appearing during the development of new therapies or the improvement of existing ones. The effects of these drugs in the organism are dependent on the techniques used by the pharmaceutical industry to make them more soluble [1]. Solubility data involving new drug candidates are frequently not available in the open literature and, although predictive thermodynamic models can be used, the ava...

Solid-liquid equilibria of some natural phenolic compounds: experimental and mo...

Phenolic compounds are typically found in plants, usually as esters or glycosides [1]. Apart from being starting materials for many chemical synthesis, there is also huge evidence that some phenolic compounds have beneficial effects on human health. In this work, the aqueous solubilities of some phenolic compounds such as the hydroxybenzoic acids gallic, salicylic, protocatechuic and syringic acids, and the phe...

Solid-liquid equilibria of some pharmaceutical compounds

Solubility is an important property which affects the release, transport and absorption of drugs. Solubility data involving new drug molecules and their precursors are frequently unavailable hampering drug formulation. Although some thermodynamic models can be used, the existence of some experimental data is still fundamental for an appropriate model development and evaluation. In this work, solubilities of som...

Phase equilibria of phenolic compounds: experimental and modeling

Several phenolic compounds are important for the food, chemical and pharmaceutical industries, some of them presenting complex chemical structures with different and multiple functional group substitutions To describe the phase equilibria of these complex chemicals, models able to take into account different intermolecular interactions such as association are required. To evaluate, improve or develop models an ...

Solubility of multifunctional associating molecules: measurements and CPA EoS m...

Numerous molecules in the food, chemical and pharmaceutical industries present complex chemical structures with different functional group substitutions. Many of these groups such as hydroxyl, amine and carboxyl can form hydrogen bonds. To adequately describe the phase equilibria of these complex chemicals, models able to take into account association effects are required. Still, for model development and evalu...